Package name: (2S)-2-Amino-3-chloropropanoic acid

Package ID: 987
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:15
Modified at 2016-09-03 23:06:15

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:15 | Modified at 2016-09-03 23:06:15 | [download zip]
Type Description Hash (SHA1)
Topology C2N-neutral.itp 24cde28917daab47fc05e3b498b6a930f0664408
Structure C2N-neutral.pdb 69bbd20bb12f40f719e2d2661a7ccec0d2860277

Compound details
Ligand code C2N
Molecule identifier D77360E84DFB0C37
Displayed name (2S)-2-Amino-3-chloropropanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-chloranyl-propanoic acid
Formula C3H6ClNO2
Molecular weight 123.54
Charge 0
Number of atoms 13
SMILES ClC[C@@H](N)C(=O)O
PubChem CID 439771
CAS RN —
Other names (2S)-2-Amino-3-chloropropanoic acid • (2S)-2-amino-3-chloro-propanoic acid • (2S)-2-amino-3-chloro-propionic acid • .beta.-CDA • AIDS-106978 • CHEBI:17092 • Lopac-C-9033 • NCGC00015282-01 • AIDS106978 • C02634

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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